Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030088
Common NamePregnenolone (W)
Systematic Name3β-hydroxypregn-5-en-20-one
Synonyms-
Exact Mass
316.2402 (neutral)    Calculate m/z:
FormulaC21H32O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem Compound ID (CID)8955
METABOLOMICS ID-
KEGG IDC01953
HMDB IDHMDB00253
YMDB ID-
CHEBI ID16581
InChIKeyORNBQBCIOKFOEO-QGVNFLHTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-
21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
SMILESCC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
334.72Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.80Molar
Refractivity
92.39    
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